I know I haven’t been much active, so things may have changed. In this case, please just ignore this message.
However, I believe the question here could be *why* are conversion constants being calculated at this point in the code? There is a repository of constants in gbl_constants_mod (gbl_constants.F90), so just by using the constants here one can avoid this and a lot of other consistency problems.
—
Gustavo Seabra.
> Em 24 de mar de 2017, à(s) 10:11, David Case <david.case.rutgers.edu> escreveu:
>
> Do people have suggestions about how to handle the issue below? I'm thinking
> that this is a good time to make the fix, since we can fold in the new
> test outputs into AmberTools17. But it's awkward, since the patch involves
> both sander and pmemd. We could release a pmemd update at the same time
> we announce AmberTools17; but maybe it is better to wait and release
> updates (including test case updates) after the AmberTools17 release.
>
> Suggestions welcome....thx...dac
>
> ----- Forwarded message from "Neale, Christopher Andrew" <cneale.lanl.gov> -----
>
> Date: Mon, 19 Dec 2016 21:52:00 +0000
> From: "Neale, Christopher Andrew" <cneale.lanl.gov>
> To: "amber.ambermd.org" <amber.ambermd.org>
> Subject: [AMBER] Benign typo for a constant in barostats.F90
>
> I think there's a minor typo in Amber16 src/pmemd/src/barostats.F90:
>
> ! p*dV (6.02204d-2 / 4184.0d0 converts from bar*A^3/particle to kcal/mol)
> pv_work = pres0 * (uc_volume - orig_vol) * 6.02204d-2 / 4184.0d0
>
> Where I presume 6.02204d-2 was intended to be 6.02214d-2 ?
>
> There's in some cases a truncated version of Avogadro's constant, e.g.:
> barostats.F90: ! converts dyne.A^2/cm to kcal/mol (2.390057e-27 * 6.022e23)
>
> but I can't see any reason to have a value of 6.02204d-2 coming from 1e-25 N/m * Avogadro's constant.
>
> Not complaining. Just posting so it can get fixed.
>
> ----- End forwarded message -----
>
>
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Received on Fri Mar 24 2017 - 07:00:02 PDT
